tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate

C34H45N7O10S2 — CID 10676684

IUPACtert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C34H45N7O10S2/c1-34(2,3)51-33(42)35-19-9-4-10-20-37-21-12-22-38(52(47,48)31-17-7-5-15-29(31)40(43)44)25-27-13-11-14-28(36-27)26-39(24-23-37)53(49,50)32-18-8-6-16-30(32)41(45)46/h5-8,11,13-18H,4,9-10,12,19-26H2,1-3H3,(H,35,42)
InChIKeySVEWKLZIRPDYMQ-UHFFFAOYSA-N
MW775.91 g/mol
LogP4.68
Rot. Bonds12

About tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate

tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate (PubChem CID 10676684) has the molecular formula C34H45N7O10S2 and a molecular weight of 775.91 g/mol. Its IUPAC name is tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate
PubChem CID10676684
Molecular FormulaC34H45N7O10S2
Molecular Weight775.91 g/mol
Exact Mass775.27
IUPAC Nametert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C34H45N7O10S2/c1-34(2,3)51-33(42)35-19-9-4-10-20-37-21-12-22-38(52(47,48)31-17-7-5-15-29(31)40(43)44)25-27-13-11-14-28(36-27)26-39(24-23-37)53(49,50)32-18-8-6-16-30(32)41(45)46/h5-8,11,13-18H,4,9-10,12,19-26H2,1-3H3,(H,35,42)
InChIKeySVEWKLZIRPDYMQ-UHFFFAOYSA-N
XLogP4.68
TPSA215.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,7,12-Tris[(2-nitrophenyl)sulfonyl]-16-piperazin-1-yl-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
CID 10533704
3,10-Bis(2-nitrobenzenesulfonyl)-3,6,10,16-tetraazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
CID 10555399
6-(5-Amino-1-pentanyl)-3,10-bis(2-nitrobenzenesulfonyl)-3,6,10,16-tetraazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
CID 10580376
3,6,10-Tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 10748158
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
3,9-Bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid
CID 87657410
2-(2-Aminoethylamino)-3-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]propanal
CID 88218139
tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 142673696
tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate
CID 10506225
tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 10508984
tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 10532023
tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate
CID 10649717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate (CID 10676684) is tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate?
The InChIKey is SVEWKLZIRPDYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O10S2/c1-34(2,3)51-33(42)35-19-9-4-10-20-37-21-12-22-38(52(47,48)31-17-7-5-15-29(31)40(43)44)25-27-13-11-14-28(36-27)26-39(24-23-37)53(49,50)32-18-8-6-16-30(32)41(45)46/h5-8,11,13-18H,4,9-10,12,19-26H2,1-3H3,(H,35,42).
What are the key properties of tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate?
tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate has a molecular weight of 775.91 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate is sourced from PubChem (CID 10676684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).